Overview of the MOLFDIR Program Package

The MOLFDIR Program Package consists of separate modules (written in Fortran) that communicate by means of data files. There is only one input file required because the modules use NAMELIST type input. The program can also do non-relativistic calculations using a two-component formalism (we still have to work in the double group symmetry). The clickable map below is a schematic overview of the MOLFDIR program package.

The Package can be divided into four major parts. The first part exists of programs necessary to evaluate the Dirac-Fock equations. These programs are MOLFDIR, RELONEL, RELTWEL and MFDSCF. After this part, three other types of calculations are possible. One can analyse the wave function (using PROPAN and/or CALDENS), do a relativistic CI with ROTRAN, TMOONE, GOSCIP and DIRRCI or perform a relativistic Coupled Cluster calculation with ROTRAN, TMOONE and CCSD. Alternatively one can generate a general contracted basis set (using GENBAS). Click on one of the modules and some information on this module will be given.

Click outside the boxes to get some background information.

  MOLFDIR Contents